(3R)-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxylic acid

C22H23FN2O5S — CID 134608902

IUPAC(3R)-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CSc2ccc(C(=O)O)cc2N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C22H23FN2O5S/c1-22(2,3)30-21(29)24-16-12-31-18-9-6-14(20(27)28)10-17(18)25(19(16)26)11-13-4-7-15(23)8-5-13/h4-10,16H,11-12H2,1-3H3,(H,24,29)(H,27,28)/t16-/m0/s1
InChIKeyXLRNZOYONXYNIL-INIZCTEOSA-N
MW446.50 g/mol
LogP4.06
Rot. Bonds4

About (3R)-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxylic acid

(3R)-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxylic acid (PubChem CID 134608902) has the molecular formula C22H23FN2O5S and a molecular weight of 446.50 g/mol. Its IUPAC name is (3R)-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxylic acid.

Molecular Properties

Compound Name(3R)-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxylic acid
PubChem CID134608902
Molecular FormulaC22H23FN2O5S
Molecular Weight446.50 g/mol
Exact Mass446.13
IUPAC Name(3R)-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CSc2ccc(C(=O)O)cc2N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C22H23FN2O5S/c1-22(2,3)30-21(29)24-16-12-31-18-9-6-14(20(27)28)10-17(18)25(19(16)26)11-13-4-7-15(23)8-5-13/h4-10,16H,11-12H2,1-3H3,(H,24,29)(H,27,28)/t16-/m0/s1
InChIKeyXLRNZOYONXYNIL-INIZCTEOSA-N
XLogP4.06
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[1-(4-fluorophenyl)ethylcarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 134609042
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[[4-(thiadiazol-4-yl)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxylic acid
CID 134609163
tert-butyl N-[(3R)-5-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 134609114
tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxycarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 134609320
tert-butyl N-[(3R)-7-(hydrazinecarbonyl)-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 164874041
tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(4-hydroxy-4-methylpentanoyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 147578338
tert-butyl N-[(3R)-5-[(4-methoxyphenyl)methyl]-7-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 134609050
tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-4-oxo-7-(2-propoxyacetyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 162073750
tert-butyl N-[(3R)-7-(butylcarbamoyl)-5-[(4-tert-butylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 134608981
tert-butyl N-[(3R)-5-[(4-methoxyphenyl)methyl]-4-oxo-7-(4,4,4-trifluorobutylcarbamoyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 134608940
tert-butyl N-[(3R)-5-benzyl-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 169274493
methyl (3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxylate
CID 135133857

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxylic acid?
The IUPAC name of (3R)-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxylic acid (CID 134608902) is (3R)-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxylic acid.
What is the SMILES notation for (3R)-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxylic acid?
The canonical SMILES for (3R)-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxylic acid is CC(C)(C)OC(=O)N[C@H]1CSc2ccc(C(=O)O)cc2N(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of (3R)-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxylic acid?
The InChIKey is XLRNZOYONXYNIL-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23FN2O5S/c1-22(2,3)30-21(29)24-16-12-31-18-9-6-14(20(27)28)10-17(18)25(19(16)26)11-13-4-7-15(23)8-5-13/h4-10,16H,11-12H2,1-3H3,(H,24,29)(H,27,28)/t16-/m0/s1.
What are the key properties of (3R)-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxylic acid?
(3R)-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxylic acid has a molecular weight of 446.50 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxylic acid is sourced from PubChem (CID 134608902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).